4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine

C18H12N6S2 — CID 91293484

IUPAC4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine
SMILESc1cncc(-c2ccnc(SSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C18H12N6S2/c1-3-13(11-19-7-1)15-5-9-21-17(23-15)25-26-18-22-10-6-16(24-18)14-4-2-8-20-12-14/h1-12H
InChIKeyAENOWDOWIWBTNX-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.19
Rot. Bonds5

About 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine

4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine (PubChem CID 91293484) has the molecular formula C18H12N6S2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine.

Molecular Properties

Compound Name4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine
PubChem CID91293484
Molecular FormulaC18H12N6S2
Molecular Weight376.47 g/mol
Exact Mass376.06
IUPAC Name4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine
SMILESc1cncc(-c2ccnc(SSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C18H12N6S2/c1-3-13(11-19-7-1)15-5-9-21-17(23-15)25-26-18-22-10-6-16(24-18)14-4-2-8-20-12-14/h1-12H
InChIKeyAENOWDOWIWBTNX-UHFFFAOYSA-N
XLogP4.19
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine?
The IUPAC name of 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine (CID 91293484) is 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine.
What is the SMILES notation for 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine?
The canonical SMILES for 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine is c1cncc(-c2ccnc(SSc3nccc(-c4cccnc4)n3)n2)c1.
What is the InChIKey of 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine?
The InChIKey is AENOWDOWIWBTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6S2/c1-3-13(11-19-7-1)15-5-9-21-17(23-15)25-26-18-22-10-6-16(24-18)14-4-2-8-20-12-14/h1-12H.
What are the key properties of 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine?
4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine has a molecular weight of 376.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-2-[(4-pyridin-3-ylpyrimidin-2-yl)disulfanyl]pyrimidine is sourced from PubChem (CID 91293484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).